Intrinsic Dimensionality

The analysis of neural representation has become an integral part of research aiming to better understand the inner workings of neural networks. While there are many different approaches to investigate neural representations, an important line of research has focused on doing so through the lens of intrinsic dimensions (IDs). Although this perspective has provided valuable insights and stimulated substantial follow-up research, important limitations of this approach have remained largely unaddressed. In this paper, we highlight a crucial discrepancy between theory and practice of IDs in neural representations, theoretically and empirically showing that common ID estimators are, in fact, not tracking the true underlying ID of the representation. We contrast this negative result with an investigation of the underlying factors that may drive commonly reported ID-related results on neural representation in the literature. Building on these insights, we offer a new perspective on ID estimation in neural representations.

Training modern neural networks often relies on large learning rates, operating at the edge of stability, where the optimization dynamics exhibit oscillatory and chaotic behavior. Empirically, this regime often yields improved generalization performance, yet the underlying mechanism remains poorly understood. In this work, we represent stochastic optimizers as random dynamical systems, which often converge to a fractal attractor set (rather than a point) with a smaller intrinsic dimension. Building on this connection and inspired by Lyapunov dimension theory, we introduce a novel notion of dimension, coined the `sharpness dimension', and prove a generalization bound based on this dimension. Our results show that generalization in the chaotic regime depends on the complete Hessian spectrum and the structure of its partial determinants, highlighting a complexity that cannot be captured by the trace or spectral norm considered in prior work. Experiments across various MLPs and transformers validate our theory while also providing new insights into the recently observed phenomenon of grokking.

We study the theoretical behavior of denoising score matching--the learning task associated to diffusion models--when the data distribution is supported on a low-dimensional manifold and the score is parameterized using a random feature neural network. We derive asymptotically exact expressions for the test, train, and score errors in the high-dimensional limit. Our analysis reveals that, for linear manifolds the sample complexity required to learn the score function scales linearly with the intrinsic dimension of the manifold, rather than with the ambient dimension. Perhaps surprisingly, the benefits of low-dimensional structure starts to diminish once we have a non-linear manifold. These results indicate that diffusion models can benefit from structured data; however, the dependence on the specific type of structure is subtle and intricate.

We study latent geometry as an explicit component of representation quality in data-scarce learning. For an encoder (φ), we define (Q_{β,γ}(φ)=I(φ(X);Y)-β\mathcal C(φ)-γd_{\mathrm{int}}(φ)), combining task-relevant information with penalties for curvature and intrinsic latent dimension. Thus geometry becomes part of the bottleneck criterion, not only a post hoc diagnostic. Under smooth-manifold, loss-transfer, and estimator-concentration assumptions, we derive non-asymptotic low-label generalization bounds where intrinsic dimension and covering complexity enter explicitly. We characterize the information--geometry frontier and prove empirical-surrogate consistency. The analysis links encoder geometry to learning through latent covering numbers, loss-class entropy, and uniform deviation. We instantiate the theory as \texttt{V-GIB}, adding curvature and dimension penalties to variational bottleneck training. Real low-label benchmarks compare \texttt{V-GIB} with ERM, VIB, and ablations across (1%)--(20%) label fractions. Results show improved performance and reduced geometric complexity in several regimes, especially FashionMNIST and CIFAR-10, while confirming that no fixed regularizer is universally dominant.

The manifold hypothesis suggests that data lies on manifolds with smaller intrinsic dimension (ID) than their ambient dimension. However there is no empirical agreement on the estimates for ID from different estimators for realistic datasets. Thus it is important to test ID estimators (IDEs) with targeted stressors. In this work, we consider the role of anisotropy. To this end, we propose HomID, a collection of homogeneous spaces with anisotropic embedding, for benchmarking ID estimators. We observe that methods that perform well on standard benchmarks systematically degrade on HomID under identical resource allocation. We further observe that anisotropic distortion of such benchmarks also results in performance degradation. Finally, we demonstrate that controlled anisotropic distortions induce systematic shifts in the distributions on which these methods rely, providing a concrete mechanism for the resulting estimation errors in two particular IDEs.

Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are essential for accurate learning. Here, we reveal significant redundancies in electronic structure datasets across diverse material systems and attribute them to the low intrinsic dimensionality of the underlying data. We show that even random pruning can substantially reduce dataset size with minimal degradation in predictive accuracy. Moreover, a state-of-the-art coverage-based pruning strategy that samples data across all learning difficulties almost always preserves chemical accuracy and maintains model generalizability while using up to two orders of magnitude less data and reducing training time by a factor of three or more. We further demonstrate that the essential electronic structure information lies on a low-dimensional, non-linear manifold, providing a potential geometric explanation for the observed prunability. These observations are consistent with the predominance of local atomic environments in determining electronic properties, as suggested by nearsightedness arguments, and indicate that large-scale datasets may contain highly overlapping information. Our findings challenge the prevailing assumption that such extensive datasets are necessary for accurate ML-based electronic structure predictions and open a path toward identifying minimal, representative datasets for each material class.

Despite their empirical success across a wide range of generative tasks, the fundamental principles underlying the ability of diffusion models to learn data distributions are poorly understood. In this work, we develop a new mathematical framework that explains how diffusion models can effectively learn low-dimensional distributions from a finite number of training samples without suffering from the curse of dimensionality. Specifically, motivated by the intrinsic low-dimensional structure of image data, we theoretically analyze a setting in which the data distribution is modeled as a mixture of low-rank Gaussians. Under suitable network parameterization, we show that optimizing the training objective of diffusion models is equivalent to solving the canonical subspace clustering problem over the training samples, where each subspace basis corresponds to the low-rank covariance of a Gaussian component. This equivalence allows us to show that the sample complexity for learning the underlying distribution scales linearly with the intrinsic dimension of the data, rather than exponentially with the ambient dimension. Our theoretical findings are further supported by empirical evidence that demonstrates phase transition phenomena in generalization on both synthetic and real-world image datasets. Moreover, we establish a correspondence between the learned subspace bases and semantic attributes of image data, providing a principled foundation for controllable image generation.